CID 90968513

C9H12BN3O2 — CID 90968513

IUPAC—
SMILES[B]OCc1ccc(CNC(=O)NN)cc1
InChIInChI=1S/C9H12BN3O2/c10-15-6-8-3-1-7(2-4-8)5-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyQGWLCBFDGQNJFT-UHFFFAOYSA-N
MW205.03 g/mol
LogP-0.04
Rot. Bonds4

About CID 90968513

CID 90968513 (PubChem CID 90968513) has the molecular formula C9H12BN3O2 and a molecular weight of 205.03 g/mol.

Molecular Properties

Compound NameCID 90968513
PubChem CID90968513
Molecular FormulaC9H12BN3O2
Molecular Weight205.03 g/mol
Exact Mass205.10
IUPAC Name—
SMILES[B]OCc1ccc(CNC(=O)NN)cc1
InChIInChI=1S/C9H12BN3O2/c10-15-6-8-3-1-7(2-4-8)5-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyQGWLCBFDGQNJFT-UHFFFAOYSA-N
XLogP-0.04
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
N-[4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide
CID 151828109
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride
CID 174628694
1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea
CID 101073558
N-[3-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethyl]phenyl]acetamide
CID 151709013
2-methoxy-N-[4-[[4-(methoxymethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 55697500
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
1-(3-fluoro-4-methoxyphenyl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 51082657

Frequently Asked Questions

What is the IUPAC name of CID 90968513?
The IUPAC name of CID 90968513 (CID 90968513) is not available.
What is the SMILES notation for CID 90968513?
The canonical SMILES for CID 90968513 is [B]OCc1ccc(CNC(=O)NN)cc1.
What is the InChIKey of CID 90968513?
The InChIKey is QGWLCBFDGQNJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O2/c10-15-6-8-3-1-7(2-4-8)5-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14).
What are the key properties of CID 90968513?
CID 90968513 has a molecular weight of 205.03 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90968513 is sourced from PubChem (CID 90968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).